CID 164549599

C26H28IN4O3- — CID 164549599

IUPAC—
SMILESO=C(Nc1ccc(CC2CC[I-]C([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C26H28IN4O3/c32-23-13-15-28-22-11-10-21(31(22)23)26(34)30-19-8-6-17(7-9-19)16-20-12-14-27-25(29-20)24(33)18-4-2-1-3-5-18/h1-9,13,15,20-21,24-25,29,33H,10-12,14,16H2,(H,30,34)/q-1/t20?,21-,24+,25?/m0/s1
InChIKeyGWXXWLMAVBLPTL-KUKRUZIOSA-N
MW571.44 g/mol
LogP-0.58
Rot. Bonds6

About CID 164549599

CID 164549599 (PubChem CID 164549599) has the molecular formula C26H28IN4O3- and a molecular weight of 571.44 g/mol.

Molecular Properties

Compound NameCID 164549599
PubChem CID164549599
Molecular FormulaC26H28IN4O3-
Molecular Weight571.44 g/mol
Exact Mass571.12
IUPAC Name—
SMILESO=C(Nc1ccc(CC2CC[I-]C([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C26H28IN4O3/c32-23-13-15-28-22-11-10-21(31(22)23)26(34)30-19-8-6-17(7-9-19)16-20-12-14-27-25(29-20)24(33)18-4-2-1-3-5-18/h1-9,13,15,20-21,24-25,29,33H,10-12,14,16H2,(H,30,34)/q-1/t20?,21-,24+,25?/m0/s1
InChIKeyGWXXWLMAVBLPTL-KUKRUZIOSA-N
XLogP-0.58
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Vibegron
CID 44472635
N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 44472592
N-(4-((5-(hydroxy(phenyl)methyl)pyrrolidin-2-yl)methyl)phenyl)-4-oxo-4,6,7,8-tetrahydropyrrolo(1,2-a)pyrimidine-6-carboxamide
CID 123315041
(6S)-N-[4-[[5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 155933089
2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one
CID 142926815
N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(6-oxopyrimidin-1-yl)propanamide
CID 44472653
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 57907434
(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 58126617
(2R,5S)-2-tert-butyl-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 66939741
N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 68186296
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[(4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 68186305
N-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl]-4-methylidene-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 68199417

Frequently Asked Questions

What is the IUPAC name of CID 164549599?
The IUPAC name of CID 164549599 (CID 164549599) is not available.
What is the SMILES notation for CID 164549599?
The canonical SMILES for CID 164549599 is O=C(Nc1ccc(CC2CC[I-]C([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21.
What is the InChIKey of CID 164549599?
The InChIKey is GWXXWLMAVBLPTL-KUKRUZIOSA-N. The full InChI is InChI=1S/C26H28IN4O3/c32-23-13-15-28-22-11-10-21(31(22)23)26(34)30-19-8-6-17(7-9-19)16-20-12-14-27-25(29-20)24(33)18-4-2-1-3-5-18/h1-9,13,15,20-21,24-25,29,33H,10-12,14,16H2,(H,30,34)/q-1/t20?,21-,24+,25?/m0/s1.
What are the key properties of CID 164549599?
CID 164549599 has a molecular weight of 571.44 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164549599 is sourced from PubChem (CID 164549599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).